#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225306.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2225306_Fobs loop_ _publ_author_name 'Mei, Chongzhen' 'Lei, Qingduo' 'Zhang, Peng' _publ_section_title ; \m-Succinato-bis[aqua(2,2':6',2''-terpyridine)copper(II)] dinitrate dihydrate ; _journal_coeditor_code KJ2141 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m346 _journal_page_last m347 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 70.196 _cell_angle_beta 83.512 _cell_angle_gamma 83.836 _cell_length_a 7.3970 _cell_length_b 10.6500 _cell_length_c 12.5740 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file kj2141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 338.69 385.58 4.22 o 3 0 0 1.38 1.60 1.07 o 4 0 0 1986.33 1853.48 17.64 o 5 0 0 37.52 31.87 2.62 o 6 0 0 127.66 104.00 3.24 o 7 0 0 1.25 1.31 1.54 o 8 0 0 130.21 167.65 13.31 o -8 1 0 16.38 22.24 2.42 o -7 1 0 232.40 222.32 7.30 o -6 1 0 174.28 202.92 6.25 o -5 1 0 1187.89 888.91 12.27 o -4 1 0 1841.76 1527.59 15.51 o -3 1 0 8105.64 7538.57 49.18 o -2 1 0 2664.65 2906.15 21.15 o -1 1 0 9799.39 10049.20 68.77 o 0 1 0 2259.85 2477.02 20.57 o 1 1 0 4886.83 5428.80 383.09 o 2 1 0 2111.41 1914.43 74.96 o 3 1 0 64.39 85.88 3.21 o 4 1 0 122.16 111.99 2.66 o 5 1 0 203.93 180.92 11.32 o 6 1 0 133.90 127.07 15.98 o 7 1 0 87.96 82.83 9.34 o 8 1 0 30.58 30.53 2.50 o -8 2 0 2.49 1.85 2.75 o -7 2 0 228.52 212.39 7.10 o -6 2 0 3.66 3.88 2.42 o -5 2 0 829.24 603.49 9.98 o -4 2 0 217.12 250.34 5.64 o -3 2 0 1586.62 1543.08 14.39 o -2 2 0 207.56 232.36 4.13 o -1 2 0 73.73 95.50 2.32 o 0 2 0 101.88 161.19 2.85 o 1 2 0 9.99 10.96 0.63 o 2 2 0 1839.71 2074.68 96.20 o 3 2 0 2606.46 2578.52 132.38 o 4 2 0 534.55 599.17 46.06 o 5 2 0 231.27 228.70 22.37 o 6 2 0 1.31 3.41 1.36 o 7 2 0 16.12 20.93 3.55 o 8 2 0 30.67 24.96 3.36 o -7 3 0 80.12 93.75 5.02 o -6 3 0 228.41 260.85 7.20 o -5 3 0 0.36 1.66 1.75 o -4 3 0 1330.74 1183.02 13.65 o -3 3 0 337.72 357.99 6.33 o -2 3 0 1202.34 1195.61 11.81 o -1 3 0 305.43 364.69 5.39 o 0 3 0 2738.67 2876.71 21.54 o 1 3 0 1092.03 1203.40 123.88 o 2 3 0 370.67 336.42 26.76 o 3 3 0 710.39 825.54 160.61 o 4 3 0 354.31 312.27 43.70 o 5 3 0 1.09 2.44 1.28 o 6 3 0 208.15 196.52 21.61 o 7 3 0 2.18 2.53 1.56 o 8 3 0 214.39 229.47 8.42 o -6 4 0 130.75 157.08 5.84 o -5 4 0 452.14 451.71 8.98 o -4 4 0 470.48 529.09 9.05 o -3 4 0 118.38 116.64 3.98 o -2 4 0 1870.10 2197.33 18.94 o -1 4 0 292.78 332.28 5.79 o 0 4 0 6784.52 7903.14 761.03 o 1 4 0 1485.45 1566.55 29.53 o 2 4 0 1423.70 1478.75 298.44 o 3 4 0 439.56 471.55 95.23 o 4 4 0 483.25 557.76 150.92 o 5 4 0 1073.06 1217.82 197.54 o 6 4 0 113.65 111.93 28.66 o 7 4 0 56.66 69.11 8.81 o 8 4 0 156.81 194.79 8.06 o -6 5 0 11.45 13.86 2.84 o -5 5 0 968.62 1400.98 17.30 o -4 5 0 34.25 37.83 3.05 o -3 5 0 1646.42 2247.06 20.99 o -2 5 0 16.80 18.64 2.17 o -1 5 0 4247.42 5517.56 39.05 o 0 5 0 10.95 21.49 2.01 o 1 5 0 1980.19 2032.62 71.14 o 2 5 0 1404.55 1570.40 368.96 o 3 5 0 687.53 764.87 227.43 o 4 5 0 22.15 23.62 8.47 o 5 5 0 434.73 481.06 138.61 o 6 5 0 2.88 2.44 1.52 o 7 5 0 114.74 154.07 24.85 o 8 5 0 38.16 48.89 4.79 o -7 6 0 8.50 11.22 3.57 o -5 6 0 316.12 386.53 9.14 o -4 6 0 435.64 522.62 10.00 o -3 6 0 187.65 217.61 6.17 o -2 6 0 485.66 594.00 9.81 o -1 6 0 574.33 645.91 89.33 o 0 6 0 40.71 52.00 4.12 o 1 6 0 26.27 27.72 3.66 o 2 6 0 703.69 550.13 19.08 o 3 6 0 119.76 103.88 36.62 o 4 6 0 160.70 191.92 61.88 o 5 6 0 398.28 485.81 169.39 o 6 6 0 165.61 227.06 53.80 o 7 6 0 55.87 75.18 19.72 o -6 7 0 285.31 246.88 9.43 o -5 7 0 11.51 9.39 2.18 o -4 7 0 324.05 374.77 8.89 o -3 7 0 26.15 32.08 2.71 o -2 7 0 1107.36 1253.49 164.60 o -1 7 0 0.16 8.45 4.68 o 0 7 0 1353.02 1443.73 251.85 o 1 7 0 15.60 10.05 1.46 o 2 7 0 703.64 609.80 30.98 o 3 7 0 5.71 4.77 1.93 o 4 7 0 203.11 348.35 8.71 o 5 7 0 2.96 6.82 1.80 o 6 7 0 168.19 252.70 90.96 o 7 7 0 4.16 7.55 2.08 o -6 8 0 14.64 11.79 3.57 o -5 8 0 208.22 190.76 8.27 o -4 8 0 1.17 1.37 1.84 o -3 8 0 465.15 532.50 83.98 o -2 8 0 452.49 508.76 49.28 o -1 8 0 467.18 509.19 53.04 o 0 8 0 375.59 408.28 16.19 o 1 8 0 55.11 53.41 4.14 o 2 8 0 98.29 87.51 4.77 o 3 8 0 4.71 3.79 2.21 o 4 8 0 11.05 7.70 2.44 o 5 8 0 106.79 167.61 66.77 o 6 8 0 27.57 41.96 15.38 o -5 9 0 210.74 185.38 8.52 o -4 9 0 3.58 3.77 2.09 o -3 9 0 14.75 17.59 3.36 o -2 9 0 52.45 61.65 7.86 o -1 9 0 28.26 33.74 2.44 o 0 9 0 7.01 9.56 2.96 o 1 9 0 3.37 5.31 1.49 o 2 9 0 32.31 32.57 3.36 o 3 9 0 143.81 121.53 5.92 o 4 9 0 1.66 2.49 2.58 o 5 9 0 180.30 166.03 7.49 o 6 9 0 21.50 19.83 3.69 o -4 10 0 7.86 8.49 3.13 o -3 10 0 0.65 1.79 2.07 o -2 10 0 14.52 23.18 3.73 o -1 10 0 2.55 1.13 1.89 o 0 10 0 312.42 347.03 15.51 o 1 10 0 2.32 2.39 2.59 o 2 10 0 393.58 383.80 10.64 o 3 10 0 72.64 56.17 4.60 o 4 10 0 171.73 146.53 7.26 o 5 10 0 8.94 9.36 2.80 o -2 11 0 106.38 113.47 12.89 o -1 11 0 74.51 68.44 6.58 o 0 11 0 72.00 64.03 5.11 o 1 11 0 124.32 120.26 6.36 o 3 11 0 74.84 73.87 5.40 o -3 -11 1 65.91 57.28 5.14 o -2 -11 1 40.45 34.99 4.18 o -1 -11 1 7.39 17.24 3.39 o 0 -11 1 60.97 66.73 5.17 o 1 -11 1 26.96 31.42 2.94 o 2 -11 1 75.98 70.45 3.89 o -4 -10 1 1.44 0.00 2.54 o -3 -10 1 210.78 174.88 7.70 o -2 -10 1 4.04 2.13 2.52 o -1 -10 1 134.81 140.63 6.60 o 0 -10 1 8.63 9.61 2.01 o 1 -10 1 556.35 597.05 48.90 o 2 -10 1 4.19 4.69 2.41 o 3 -10 1 182.79 175.07 7.92 o -5 -9 1 17.95 22.13 3.63 o -4 -9 1 144.06 128.06 6.58 o -3 -9 1 71.07 69.47 4.92 o -2 -9 1 183.22 167.95 6.77 o -1 -9 1 30.91 35.90 2.28 o 0 -9 1 4.73 4.35 1.58 o 1 -9 1 29.26 41.41 2.67 o 2 -9 1 61.33 62.67 8.08 o 3 -9 1 29.05 41.62 5.85 o 4 -9 1 3.88 2.70 3.05 o -6 -8 1 68.21 63.80 5.17 o -5 -8 1 1.97 1.18 2.06 o -4 -8 1 62.43 54.56 4.27 o -3 -8 1 4.20 3.76 2.32 o -2 -8 1 69.71 90.61 4.74 o -1 -8 1 6.45 3.88 1.39 o 0 -8 1 10.16 11.33 1.59 o 1 -8 1 14.32 16.85 2.35 o 2 -8 1 42.23 53.13 11.12 o 3 -8 1 94.58 119.28 18.70 o 4 -8 1 115.45 144.44 34.14 o 5 -8 1 11.10 16.23 3.84 o -7 -7 1 8.11 6.12 2.92 o -6 -7 1 5.59 7.40 2.20 o -5 -7 1 13.44 19.21 6.69 o -4 -7 1 62.23 53.60 4.00 o -3 -7 1 413.16 356.93 9.06 o -2 -7 1 3.42 3.17 1.34 o -1 -7 1 368.07 319.14 5.08 o 0 -7 1 9.68 13.22 1.68 o 1 -7 1 1005.30 1151.49 185.54 o 2 -7 1 123.07 143.83 21.35 o 3 -7 1 246.98 308.27 36.60 o 4 -7 1 53.32 51.61 10.01 o 5 -7 1 350.62 326.16 10.06 o 6 -7 1 148.56 135.65 7.38 o -7 -6 1 5.11 3.83 2.32 o -6 -6 1 70.52 79.97 29.58 o -5 -6 1 138.55 189.86 69.94 o -4 -6 1 351.26 505.45 165.57 o -3 -6 1 218.25 173.79 5.93 o -2 -6 1 837.70 699.46 18.69 o -1 -6 1 308.23 281.11 4.38 o 0 -6 1 520.18 524.81 10.48 o 1 -6 1 1377.74 1538.62 146.77 o 2 -6 1 369.06 425.78 60.82 o 3 -6 1 341.81 382.76 41.65 o 4 -6 1 69.37 76.61 9.74 o 5 -6 1 419.85 411.76 41.76 o 6 -6 1 42.56 45.75 4.57 o 7 -6 1 90.88 88.42 6.25 o -8 -5 1 225.94 233.21 9.25 o -7 -5 1 5.45 2.54 2.45 o -6 -5 1 282.31 349.34 85.49 o -5 -5 1 105.98 172.41 62.42 o -4 -5 1 424.93 538.19 196.85 o -3 -5 1 1.06 0.42 0.69 o -2 -5 1 588.02 525.20 46.32 o -1 -5 1 301.35 248.76 9.09 o 0 -5 1 2895.24 3243.12 200.76 o 1 -5 1 714.93 1000.48 76.12 o 2 -5 1 2045.76 2443.78 219.66 o 3 -5 1 10.48 10.71 1.58 o 4 -5 1 760.16 862.49 83.33 o 5 -5 1 544.82 600.47 55.50 o 6 -5 1 233.08 200.47 7.76 o 7 -5 1 32.98 29.42 4.14 o -8 -4 1 97.24 86.19 5.83 o -7 -4 1 56.46 52.03 4.31 o -6 -4 1 123.73 162.51 29.17 o -5 -4 1 267.78 336.47 76.29 o -4 -4 1 399.30 508.98 52.21 o -3 -4 1 2711.75 3209.06 441.57 o -2 -4 1 975.11 1023.90 184.03 o -1 -4 1 3423.88 3381.35 356.18 o 0 -4 1 888.54 974.21 99.84 o 1 -4 1 1094.69 1372.49 31.99 o 2 -4 1 1347.71 1745.20 178.69 o 3 -4 1 896.88 1122.29 12.43 o 4 -4 1 176.75 197.38 5.37 o 5 -4 1 68.91 92.18 4.11 o 6 -4 1 365.73 388.31 6.57 o 7 -4 1 77.43 94.33 5.67 o -8 -3 1 0.46 1.01 2.63 o -7 -3 1 261.94 287.05 8.93 o -6 -3 1 32.44 54.42 7.85 o -5 -3 1 730.64 788.55 223.82 o -4 -3 1 777.72 920.40 133.92 o -3 -3 1 1797.34 1892.48 203.05 o -2 -3 1 151.82 157.51 24.54 o -1 -3 1 272.28 220.24 14.33 o 0 -3 1 450.15 465.60 28.86 o 1 -3 1 1093.95 1207.33 126.62 o 2 -3 1 8.43 11.85 1.32 o 3 -3 1 2214.00 2237.80 18.67 o 4 -3 1 43.64 54.37 2.90 o 5 -3 1 150.78 156.37 5.02 o 6 -3 1 22.79 18.55 2.64 o 7 -3 1 128.66 142.23 6.44 o 8 -3 1 3.60 3.60 3.11 o -7 -2 1 20.52 23.94 2.26 o -6 -2 1 128.11 121.93 14.89 o -5 -2 1 197.16 218.64 24.41 o -4 -2 1 929.58 1039.27 147.93 o -3 -2 1 5.90 4.97 0.61 o -2 -2 1 442.62 483.27 59.12 o -1 -2 1 10.16 13.96 0.81 o 0 -2 1 14396.66 14171.69 1394.81 o 1 -2 1 3118.27 3555.49 250.38 o 2 -2 1 3009.66 3588.26 24.99 o 3 -2 1 592.52 562.03 7.23 o 4 -2 1 54.10 54.79 2.66 o 5 -2 1 21.22 16.77 2.21 o 6 -2 1 39.32 46.38 3.37 o 7 -2 1 0.65 0.27 1.53 o 8 -2 1 137.68 157.48 6.93 o -8 -1 1 111.45 129.57 6.42 o -7 -1 1 102.34 97.04 11.31 o -6 -1 1 17.27 19.53 4.58 o -5 -1 1 131.45 104.07 4.38 o -4 -1 1 1903.99 1902.94 18.92 o -3 -1 1 560.30 592.59 13.90 o -2 -1 1 134.85 131.62 5.82 o -1 -1 1 991.22 1148.67 128.33 o 0 -1 1 1565.42 1825.49 98.81 o 1 -1 1 536.82 604.85 58.44 o 2 -1 1 440.76 456.20 5.23 o 3 -1 1 992.39 1080.83 10.54 o 4 -1 1 13.42 16.78 1.76 o 5 -1 1 60.20 55.57 3.00 o 6 -1 1 311.94 428.37 8.70 o 7 -1 1 76.95 87.34 12.16 o -8 0 1 8.02 4.00 2.85 o -7 0 1 98.30 103.89 13.09 o -6 0 1 0.66 1.08 1.31 o -5 0 1 141.37 164.21 39.03 o -4 0 1 545.69 535.88 8.73 o -3 0 1 7578.68 6874.47 46.40 o -2 0 1 3.91 10.58 1.27 o -1 0 1 5739.29 6055.37 609.66 o 0 0 1 4.09 1.45 0.16 o 1 0 1 5348.03 5807.70 41.45 o 2 0 1 3443.15 3362.32 23.76 o 3 0 1 5829.54 5579.47 37.30 o 4 0 1 143.52 176.45 4.39 o 6 0 1 354.14 313.67 7.40 o 7 0 1 199.11 250.54 13.91 o 8 0 1 0.25 0.00 2.24 o -8 1 1 17.17 20.20 3.45 o -7 1 1 149.26 151.54 6.30 o -6 1 1 1205.31 1036.03 15.19 o -5 1 1 788.11 743.32 11.55 o -3 1 1 3398.54 2600.80 21.55 o -2 1 1 46698.21 29137.93 174.03 o -1 1 1 3934.00 4391.06 30.31 o 0 1 1 4650.00 5273.54 703.74 o 1 1 1 120.15 136.93 11.57 o 2 1 1 1598.50 1678.32 204.14 o 3 1 1 1564.70 1194.41 12.27 o 4 1 1 91.50 64.24 3.72 o 5 1 1 264.96 235.71 7.76 o 6 1 1 105.20 102.13 3.23 o 7 1 1 249.33 294.95 8.30 o 8 1 1 270.01 259.27 8.26 o -7 2 1 62.52 53.49 4.40 o -6 2 1 1544.81 1339.84 17.70 o -5 2 1 695.78 808.29 12.15 o -4 2 1 3754.64 3265.30 27.25 o -3 2 1 788.79 840.41 10.24 o -2 2 1 466.36 479.66 6.58 o -1 2 1 135.01 178.25 3.34 o 0 2 1 1720.87 2021.11 15.54 o 1 2 1 2333.47 2449.45 194.38 o 2 2 1 605.48 546.15 124.98 o 3 2 1 2.00 0.49 0.71 o 4 2 1 377.74 331.14 6.59 o 5 2 1 329.84 344.55 18.45 o 6 2 1 254.00 233.22 4.77 o 7 2 1 7.74 8.18 1.72 o 8 2 1 244.39 269.72 8.74 o -8 3 1 228.80 188.51 7.78 o -7 3 1 180.14 206.09 7.39 o -6 3 1 247.89 272.97 7.70 o -5 3 1 398.81 411.35 8.63 o -4 3 1 287.45 281.44 6.47 o -3 3 1 1026.90 1017.68 11.91 o -2 3 1 40.76 46.10 2.30 o -1 3 1 472.98 437.79 6.16 o 0 3 1 1702.48 1978.96 16.08 o 1 3 1 1982.37 2327.92 128.38 o 2 3 1 98.75 80.82 3.71 o 3 3 1 57.63 67.01 5.43 o 4 3 1 5.20 5.13 0.68 o 5 3 1 50.08 46.60 2.21 o 6 3 1 35.80 34.51 7.22 o 7 3 1 15.02 12.31 1.92 o 8 3 1 65.48 76.44 10.53 o -7 4 1 9.38 7.98 2.97 o -6 4 1 440.79 490.40 10.58 o -5 4 1 580.92 518.15 10.03 o -4 4 1 13.75 15.43 2.31 o -3 4 1 1076.39 1144.02 13.39 o -2 4 1 433.90 415.11 7.04 o -1 4 1 998.52 1013.47 11.20 o 0 4 1 2163.80 2626.10 21.10 o 1 4 1 448.05 571.51 58.18 o 2 4 1 910.06 956.43 166.12 o 3 4 1 72.62 34.51 11.51 o 4 4 1 0.42 0.68 0.98 o 5 4 1 270.85 237.93 37.51 o 6 4 1 43.54 50.02 5.56 o 7 4 1 165.50 201.50 20.50 o 8 4 1 7.19 7.04 1.99 o -7 5 1 3.96 2.58 2.79 o -6 5 1 608.14 627.37 12.25 o -5 5 1 186.76 222.44 6.97 o -4 5 1 875.86 768.90 12.00 o -3 5 1 276.69 302.12 6.89 o -2 5 1 3057.06 3176.66 26.45 o -1 5 1 217.11 248.81 5.63 o 0 5 1 1778.68 2032.48 18.79 o 1 5 1 5.29 1.32 0.77 o 2 5 1 2294.63 2574.45 430.11 o 3 5 1 137.87 159.33 45.92 o 4 5 1 331.32 317.35 65.91 o 5 5 1 89.57 91.45 20.71 o 6 5 1 433.44 526.55 82.80 o 7 5 1 78.13 97.32 30.18 o 8 5 1 211.95 319.99 43.59 o -6 6 1 185.70 254.34 8.18 o -5 6 1 375.83 384.90 9.31 o -4 6 1 35.83 36.18 3.37 o -3 6 1 1811.60 2144.75 21.85 o -2 6 1 242.63 237.62 6.25 o -1 6 1 1553.62 1804.95 18.56 o 0 6 1 3.91 6.70 1.93 o 1 6 1 605.65 671.42 27.89 o 2 6 1 707.03 650.68 104.41 o 3 6 1 164.64 203.56 60.35 o 4 6 1 99.16 144.39 44.91 o 5 6 1 295.34 332.96 77.42 o 6 6 1 352.83 409.88 97.45 o 7 6 1 190.41 233.80 71.18 o 8 6 1 181.46 241.49 70.85 o -6 7 1 12.50 16.15 3.71 o -5 7 1 368.23 425.00 10.31 o -4 7 1 28.55 38.81 3.68 o -3 7 1 456.21 493.34 10.03 o -2 7 1 3.03 6.56 2.37 o -1 7 1 145.61 145.27 5.30 o 0 7 1 2.30 1.46 3.09 o 1 7 1 333.14 309.28 13.52 o 2 7 1 132.53 99.86 14.37 o 3 7 1 735.61 935.21 206.41 o 4 7 1 3.79 6.09 2.18 o 5 7 1 248.01 300.55 77.41 o 6 7 1 0.20 0.00 1.66 o 7 7 1 91.80 120.25 27.34 o -5 8 1 202.41 226.79 8.02 o -4 8 1 351.01 403.10 9.96 o -3 8 1 197.58 227.93 7.34 o -2 8 1 232.93 295.55 8.08 o -1 8 1 74.15 88.45 7.00 o 0 8 1 179.29 189.63 9.65 o 1 8 1 195.63 230.52 4.62 o 2 8 1 555.23 524.04 10.86 o 3 8 1 315.35 281.79 8.20 o 4 8 1 53.65 66.18 25.88 o 5 8 1 319.19 413.44 161.76 o 6 8 1 101.51 132.43 51.50 o 7 8 1 78.91 119.82 39.96 o -5 9 1 3.23 4.86 3.27 o -4 9 1 276.85 315.68 9.39 o -3 9 1 37.20 47.83 3.21 o -2 9 1 279.50 334.94 15.23 o -1 9 1 4.46 4.93 2.20 o 0 9 1 134.67 146.67 20.22 o 1 9 1 10.47 7.46 1.57 o 2 9 1 375.42 336.53 9.34 o 3 9 1 39.33 39.76 3.66 o 4 9 1 158.89 121.99 6.19 o 5 9 1 42.03 62.01 20.06 o 6 9 1 337.27 485.16 200.28 o -4 10 1 22.15 23.21 5.15 o -3 10 1 31.51 30.93 2.87 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